FORTRAN-based software package developed by the Behler Group for implementing Behler-Parinello neural network potentials. Potentials can be constructed, evaluated, and used for molecular dynamics simulations using LAMMPS. The newest generation of neural network potentials that take into account long-range electrostatic interactions are implemented.
An application for analysis of extended X-ray absorption fine structure (EXAFS) based on the multiple scattering theory. This application implements relativistic self-consistent calculation using the muffin-tin approximation to evaluate atomic phase shift including effect of neighboring atoms. Spectra with any number of edges can be treated simultaneously. Complex background multi-electron excitation can also be evaluated.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. In addition to standard methods (LDA, GGA, etc.), the LDA+U method, treatment of spin-orbit interaction (noncolinear magnetism), and calculation of phonons are supported. Hybrid parallel computing by OpenMP and MPI is also supported.
AMULET is a collection of tools for a first principles calculation of physical properties of strongly correlated materials. It is based on density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Users can calculate physical properties of chemically disordered compounds and alloys within CPA+DMFT formalism.
A open-source application of first-principles calculation for the electronic structure, using the KKR method, a variant of Green’s function method. It is based on the density functional theory and is applicable to crystals and surfaces. The coherent potential approximation (CPA) is adopted, so it can handle not only periodic systems, but also disordered alloys. It can also handle spin-orbit interaction and non-collinear magnetism.
xTAPP is a first-principles plane-wave pseudo-potential code. It computes band structure and electronic states with high precision for a wide range of materials including metals, oxide surfaces, solid interfaces, and so forth. It has support tools and visualization of output and input, is available as a massively parallel computer using OpenMP, MPI, and GPGPU.
An application for first-principles calculation based on density functional theory (DFT) optimized for X-ray spectroscopy analysis. Theoretical prediction and data fitting for X-ray spectroscopy such as XANES(X-ray absorption fine structure), XMCD(X-ray magnetic circular dichroism), RXD(resonant X-ray diffraction) can be preformes. This application employs a fully relativistic LSDA calculation based on the finite element method, and also supports the LDA+U method and the TD-DFT calculation.
Python library for the Open Quantum Materials Database, a first-principles computational database. qmpy supports several analysis tools such as crystal structures and phase diagrams. Users can perform automatic calculations using VASP.
Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.
Software framework for training a machine learning model to reproduce first-principles energies and then using the model to perform configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and OpenMX can be used as first-principles energy calculators, and aenet can be used to construct neural network potentials.